Grabowski, Slawomir J. and Palusiak, Marcin and Dubis, Alina T. and Pfitzner, Arno and Zabel, Manfred (2007) Inter- and intramolecular hydrogen bonds - Structures of 1-methylpyrrole-2-carboxamide and 1-hydroxypyrrole-2-carboxamide. JOURNAL OF MOLECULAR STRUCTURE, 844. pp. 173-180. ISSN 0022-2860, 1872-8014
Full text not available from this repository. (Request a copy)Abstract
The structures of 1-methylpyrrole-2-carboxamide (MPCA) and 1-hydroxypyrrole-2-carboxamide (HPCA) are analyzed, for both structures B3LYP/6-311++G(d,p) calculations were performed on s-cis and s-trans conformations and on monomeric and dimeric forms of these conformers. N-H center dot center dot center dot O hydrogen bonds exist for dimers. The X-ray crystal structure of MPCA is also analyzed; centrosymmetric dimers of syn conformers connected through N-H center dot center dot center dot O hydrogen bonds exist in crystal structure as well as C-H center dot center dot center dot O intramolecular interactions possessing some of characteristics typical for hydrogen bond. (C) 2007 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PI-ELECTRON DELOCALIZATION; PYRROLE-2-CARBOXYLIC ACID; SUPRAMOLECULAR CHEMISTRY; CRYSTAL-STRUCTURES; COVALENT NATURE; AB-INITIO; DENSITY; DIMERS; FORMAMIDE; PATTERNS; hydrogen bonding; AIM theory; critical points; carbonyl group; pyrrole derivatives; binding energy |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 26 Nov 2020 12:34 |
| Last Modified: | 26 Nov 2020 12:34 |
| URI: | https://pred.uni-regensburg.de/id/eprint/31926 |
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